Patrinoside
PubChem CID: 162135
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| Compound Synonyms | Patrinoside, 53962-20-2, UNII-59436L0YS2, [(1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate, 59436L0YS2, beta-D-Glucopyranoside, (1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-1-(3-methyl-1-oxobutoxy)cyclopenta(c)pyran-4-yl)methyl, (1S-(1-alpha,4a-alpha,6-alpha,7-alpha,7a-alpha))-, .BETA.-D-GLUCOPYRANOSIDE, ((1S,4AS,6S,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-(HYDROXYMETHYL)-1-(3-METHYL-1-OXOBUTOXY)CYCLOPENTA(C)PYRAN-4-YL)METHYL, .BETA.-D-GLUCOPYRANOSIDE, (1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-(HYDROXYMETHYL)-1-(3-METHYL-1-OXOBUTOXY)CYCLOPENTA(C)PYRAN-4-YL)METHYL, (1S-(1.ALPHA.,4A.ALPHA.,6.ALPHA.,7.ALPHA.,7A.ALPHA.))-, ((1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-1-yl) 3-methylbutanoate, (1S,4AS,6S,7S,7ar)-6-hydroxy-7-(hydroxymethyl)-4-((((2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-1-yl 3-methylbutanoic acid, (1S,4AS,6S,7S,7ar)-6-hydroxy-7-(hydroxymethyl)-4-({[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid, CHEBI:7941, DTXSID20968774, ((1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-1-yl) 3-methylbutanoate, [(1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate, Q27107631, ((1S,4AS,6S,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-(HYDROXYMETHYL)-1-(3-METHYL-1-OXOBUTOXY)CYCLOPENTA(C)PYRAN-4-YL)METHYL .BETA.-D-GLUCOPYRANOSIDE, 4-[(Hexopyranosyloxy)methyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate, BETA-D-GLUCOPYRANOSIDE, ((1S,4AS,6S,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-(HYDROXYMETHYL)-1-(3-METHYL-1-OXOBUTOXY)CYCLOPENTA(C)PYRAN-4-YL)METHYL, BETA-D-GLUCOPYRANOSIDE, (1,4A,5,6,7,7A-HEXAHYDRO-6-HYDROXY-7-(HYDROXYMETHYL)-1-(3-METHYL-1-OXOBUTOXY)CYCLOPENTA(C)PYRAN-4-YL)METHYL, (1S-(1ALPHA,4AALPHA,6ALPHA,7ALPHA,7AALPHA))- |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C21H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGDMXWQJUGENQP-QPCLWJSESA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.396 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.177 |
| Compound Name | Patrinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4078504000000007 |
| Inchi | InChI=1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3/t11-,12+,13+,14-,16+,17-,18+,19-,20+,21-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllosma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Proustia Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients